methyl (2S)-2-[2-bromo-5-(cyclohexylmethylsulfonylamino)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate

C22H34BrNO5S — CID 90380266

IUPACmethyl (2S)-2-[2-bromo-5-(cyclohexylmethylsulfonylamino)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c(NS(=O)(=O)CC2CCCCC2)cc(C)c1Br
InChIInChI=1S/C22H34BrNO5S/c1-14-12-17(24-30(26,27)13-16-10-8-7-9-11-16)15(2)18(19(14)23)20(21(25)28-6)29-22(3,4)5/h12,16,20,24H,7-11,13H2,1-6H3/t20-/m0/s1
InChIKeyIWXRYEHVKOVQAO-FQEVSTJZSA-N
MW504.49 g/mol
LogP5.42
Rot. Bonds7

About methyl (2S)-2-[2-bromo-5-(cyclohexylmethylsulfonylamino)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate

methyl (2S)-2-[2-bromo-5-(cyclohexylmethylsulfonylamino)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 90380266) has the molecular formula C22H34BrNO5S and a molecular weight of 504.49 g/mol. Its IUPAC name is methyl (2S)-2-[2-bromo-5-(cyclohexylmethylsulfonylamino)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-[2-bromo-5-(cyclohexylmethylsulfonylamino)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID90380266
Molecular FormulaC22H34BrNO5S
Molecular Weight504.49 g/mol
Exact Mass503.13
IUPAC Namemethyl (2S)-2-[2-bromo-5-(cyclohexylmethylsulfonylamino)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c(NS(=O)(=O)CC2CCCCC2)cc(C)c1Br
InChIInChI=1S/C22H34BrNO5S/c1-14-12-17(24-30(26,27)13-16-10-8-7-9-11-16)15(2)18(19(14)23)20(21(25)28-6)29-22(3,4)5/h12,16,20,24H,7-11,13H2,1-6H3/t20-/m0/s1
InChIKeyIWXRYEHVKOVQAO-FQEVSTJZSA-N
XLogP5.42
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.49
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[2-bromo-5-(cyclohexylmethylsulfonylamino)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of methyl (2S)-2-[2-bromo-5-(cyclohexylmethylsulfonylamino)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 90380266) is methyl (2S)-2-[2-bromo-5-(cyclohexylmethylsulfonylamino)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for methyl (2S)-2-[2-bromo-5-(cyclohexylmethylsulfonylamino)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for methyl (2S)-2-[2-bromo-5-(cyclohexylmethylsulfonylamino)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate is COC(=O)[C@@H](OC(C)(C)C)c1c(C)c(NS(=O)(=O)CC2CCCCC2)cc(C)c1Br.
What is the InChIKey of methyl (2S)-2-[2-bromo-5-(cyclohexylmethylsulfonylamino)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is IWXRYEHVKOVQAO-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H34BrNO5S/c1-14-12-17(24-30(26,27)13-16-10-8-7-9-11-16)15(2)18(19(14)23)20(21(25)28-6)29-22(3,4)5/h12,16,20,24H,7-11,13H2,1-6H3/t20-/m0/s1.
What are the key properties of methyl (2S)-2-[2-bromo-5-(cyclohexylmethylsulfonylamino)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
methyl (2S)-2-[2-bromo-5-(cyclohexylmethylsulfonylamino)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 504.49 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[2-bromo-5-(cyclohexylmethylsulfonylamino)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 90380266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).